[2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane

C24H26ClFN7O+ — CID 177015015

IUPAC[2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane
SMILESCC.Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)C=[NH2+])CC3)ncnc2c1F
InChIInChI=1S/C22H19ClFN7O.C2H6/c1-12-2-3-16-14(10-28-29-16)18(12)19-15(23)8-13-21(20(19)24)26-11-27-22(13)31-6-4-30(5-7-31)17(32)9-25;1-2/h2-3,8-11,25H,4-7H2,1H3,(H,28,29);1-2H3/p+1
InChIKeyTVJIZUBCTBKXNB-UHFFFAOYSA-O
MW482.97 g/mol
LogP2.78
Rot. Bonds3

About [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane

[2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane (PubChem CID 177015015) has the molecular formula C24H26ClFN7O+ and a molecular weight of 482.97 g/mol. Its IUPAC name is [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane.

Molecular Properties

Compound Name[2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane
PubChem CID177015015
Molecular FormulaC24H26ClFN7O+
Molecular Weight482.97 g/mol
Exact Mass482.19
IUPAC Name[2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane
SMILESCC.Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)C=[NH2+])CC3)ncnc2c1F
InChIInChI=1S/C22H19ClFN7O.C2H6/c1-12-2-3-16-14(10-28-29-16)18(12)19-15(23)8-13-21(20(19)24)26-11-27-22(13)31-6-4-30(5-7-31)17(32)9-25;1-2/h2-3,8-11,25H,4-7H2,1H3,(H,28,29);1-2H3/p+1
InChIKeyTVJIZUBCTBKXNB-UHFFFAOYSA-O
XLogP2.78
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123863984
1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134471677
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 118019074
1-[4-[6-chloro-2-[dimethylamino(ethyl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146471912
N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
CID 118019122
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
1-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]pyrrolidin-2-one
CID 122602211
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)propoxy]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 131965149
1-[4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118018865
tert-butyl 4-[6-chloro-2-[(1-cyclopropylpiperidin-4-yl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 122602067
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534

Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane?
The IUPAC name of [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane (CID 177015015) is [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane.
What is the SMILES notation for [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane?
The canonical SMILES for [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane is CC.Cc1ccc2[nH]ncc2c1-c1c(Cl)cc2c(N3CCN(C(=O)C=[NH2+])CC3)ncnc2c1F.
What is the InChIKey of [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane?
The InChIKey is TVJIZUBCTBKXNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClFN7O.C2H6/c1-12-2-3-16-14(10-28-29-16)18(12)19-15(23)8-13-21(20(19)24)26-11-27-22(13)31-6-4-30(5-7-31)17(32)9-25;1-2/h2-3,8-11,25H,4-7H2,1H3,(H,28,29);1-2H3/p+1.
What are the key properties of [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane?
[2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane has a molecular weight of 482.97 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-oxoethylidene]azanium;ethane is sourced from PubChem (CID 177015015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).